Search Results - "basis sets"

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  1. 1
    Assessment of basis sets for density functional theory based calculations of core electron spectroscopies

    Assessment of basis sets for density functional theory based calculations of core electron spectroscopies by Fouda, Adam E.A., Besley, Nicholas A.

    Published 2017
    Subjects: “…basis sets…”
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  2. 2
    Ionization of pyridine: interplay of orbital relaxation and electron correlation

    Ionization of pyridine: interplay of orbital relaxation and electron correlation by Trofimov, A.B., Holland, D.M.P., Powis, Ivan, Menzies, R.C., Potts, A.W., Karlsson, Lennart, Gromov, E.V., Badsyuk, I.L., Schirmer, J.

    Published 2017
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  3. 3
    Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine

    Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine by Valenzano, L., Meyer, A., Demichelis, Raffaella, Civalleri, B., Dovesi, R.

    Published 2009
    Subjects: “…All-electron gaussian basis sets…”
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  4. 4
    Metal ion-activated molecular receptors for aromatic anions with receptor cavities formed from 1- or 2-naphthyloxy moieties appended to cyclen

    Metal ion-activated molecular receptors for aromatic anions with receptor cavities formed from 1- or 2-naphthyloxy moieties appended to cyclen by Smith, C., Buntine, Mark, Lincoln, S., Wainwright, K.

    Published 2003
    Subjects: “…Exponent basis-sets…”
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  5. 5
    The corona of a surface bubble promotes electrochemical reactions

    The corona of a surface bubble promotes electrochemical reactions by Vogel, Yan, Evans, Cameron, Belotti, Mattia, Xu, L., Russell, I.C., Yu, L.J., Fung, A.K.K., Hill, N.S., Darwish, Nadim, Gonçales, V.R., Coote, M.L., Swaminathan Iyer, K., Ciampi, Simone

    Published 2020
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  6. 6
    Regioselective control of the nickel-mediated coupling of acetylene and carbon dioxide - A DFT study

    Regioselective control of the nickel-mediated coupling of acetylene and carbon dioxide - A DFT study by Graham, D., Bruce, M., Bowie, J., Buntine, Mark

    Published 2008
    Subjects: “…Augmented basis-sets…”
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  7. 7
    The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study

    The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study by Dovesi, R., De La Pierre, Marco, Ferrari, A., Pascale, F., Maschio, L., Zicovich-Wilson, C.

    Published 2011
    Subjects: “…all-electron gaussian basis sets…”
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  8. 8
    The infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation

    The infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation by De La Pierre, Marco, Noël, Y., Mustapha, S., Meyer, A., D'Arco, P., Dovesi, R.

    Published 2013
    Subjects: “…all electron gaussian basis sets…”
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  9. 9
    Study of the Isomers of Isoelectronic C-4, (C3B)(-), and (C3N)(+): Rearrangements through Cyclic Isomers

    Study of the Isomers of Isoelectronic C-4, (C3B)(-), and (C3N)(+): Rearrangements through Cyclic Isomers by Wang, Tianfang, Buntine, Mark, Bowie, John

    Published 2009
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  10. 10
    Production of acrylic acid through nickel-mediated coupling of ethylene and carbon dioxide - A DFT study

    Production of acrylic acid through nickel-mediated coupling of ethylene and carbon dioxide - A DFT study by Graham, D., Mitchell, C., Bruce, M., Metha, G., Bowie, J., Buntine, Mark

    Published 2007
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  11. 11
    Basis sets for the calculation of core-electron binding energies

    Basis sets for the calculation of core-electron binding energies by Hanson-Heine, Magnus W.D., George, Michael W., Besley, Nicholas A.

    Published 2018
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  12. 12
    A (2-(naphthalen-2-yl)phenyl)rhodium(i) complex formed by a proposed intramolecular 1,4-: Ortho-To-ortho ′ Rh metal-Atom migration and its efficacy as an initiator in the controlled stereospecific polymerisation of phenylacetylene

    A (2-(naphthalen-2-yl)phenyl)rhodium(i) complex formed by a proposed intramolecular 1,4-: Ortho-To-ortho ′ Rh metal-Atom migration and its efficacy as an initiator in the controlle... by Tan, N.S.L., Nealon, G.L., Lynam, J.M., Sobolev, A.N., Rowles, Matthew, Ogden, Mark, Massi, Max, Lowe, Andrew

    Published 2019
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  13. 13
    Effect of Chemical Structure on the Electrochemical Cleavage of Alkoxyamines

    Effect of Chemical Structure on the Electrochemical Cleavage of Alkoxyamines by Hammill, C.L., Noble, B.B., Norcott, P.L., Ciampi, Simone, Coote, M.L.

    Published 2019
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  14. 14
    On-Surface Azide-Alkyne Cycloaddition Reaction: Does It Click with Ruthenium Catalysts?

    On-Surface Azide-Alkyne Cycloaddition Reaction: Does It Click with Ruthenium Catalysts? by Li, Tiexin, Dief, Essam M., Kalužná, Z., Macgregor, M., Foroutan-Nejad, C., Darwish, Nadim

    Published 2022
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